HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 5.201 | 8.875 | 9.284 | 62.45 | 75.39 | 81.66 | - | - | Download CIF |
| MACE | P-1 (2) | 5.066 | 8.580 | 9.158 | 62.47 | 75.27 | 82.81 | -246.976 eV | 1.33% | Download CIF |
| MACE-OFF | P-1 (2) | 5.146 | 8.642 | 9.116 | 118.11 | 97.63 | 96.60 | -38155.483 kJ/mol | 9.51% | Download CIF |
| UMA Best | P-1 (2) | 5.162 | 8.809 | 9.324 | 62.25 | 74.93 | 81.56 | -245.853 eV | 0.39% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.038 | 8.582 | 9.082 | 62.97 | 75.32 | 84.11 | -246.973 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.169 | 8.549 | 9.081 | 117.70 | 97.47 | 96.31 | -38155.485 kJ/mol | 9.60% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.045 | 8.898 | 9.291 | 63.95 | 75.81 | 83.55 | -245.834 eV | 0.91% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.